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The performance of density functional theory depends largely on theapproximation applied for the exchange functional. We propose here a novelscreened exchange potential for semiconductors, with parameters based on thephysical properties of the underlying microscopic screening and obeying therequirements for proper asymptotic behavior. We demonstrate that thisfunctional is Koopmans-compliant and reproduces a wide range of band gaps. Wealso show, that the only tunable parameter of the functional can be keptconstant upon changing the cation or the anion isovalently, making the approachsuitable for treating alloys.

A Koopmans-compliant screened exchange potential with correct asymptotic behavior for semiconductors